REMARK Name = BDB007324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.582 -0.896 0.731 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.705 0.495 0.056 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.191 1.542 1.056 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.375 2.113 0.587 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.060 3.098 1.271 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.526 3.513 2.492 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.347 2.934 2.989 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -1.841 3.330 4.167 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.336 4.742 3.387 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.727 1.548 -0.624 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.520 1.812 -1.192 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.673 1.938 2.280 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.793 0.613 -1.044 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.826 0.042 -2.122 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.309 0.706 -0.557 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.636 0.006 0.433 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.206 -0.874 1.292 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.213 -1.810 1.270 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.038 2.129 -0.969 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.254 2.540 -2.283 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.036 3.837 -2.708 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.333 4.311 -4.320 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.621 4.749 -1.836 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.912 4.361 -0.531 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.621 3.063 -0.100 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.707 -0.834 -0.295 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.586 -0.105 -1.066 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.464 0.897 -1.163 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.787 -2.054 -0.163 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.610 -0.730 -1.880 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.762 -1.320 -1.068 0.00 0.00 +0.057 C BRANCH 31 32 ATOM 32 C LIG 1 5.494 -0.283 -0.224 0.00 0.00 +0.178 C BRANCH 32 33 ATOM 33 C LIG 1 6.604 -0.956 0.571 0.00 0.00 +0.254 C ATOM 34 O LIG 1 7.751 -0.514 0.603 0.00 0.00 -0.298 OA ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 O LIG 1 6.024 0.737 -1.065 0.00 0.00 -0.385 OA ATOM 36 H LIG 1 6.897 0.975 -0.689 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 37 ATOM 37 C LIG 1 -1.813 -2.130 -0.180 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -3.412 -3.453 1.306 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.099 -3.507 0.502 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.268 -4.556 -0.619 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -0.973 -3.984 1.429 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9